Crystallography Open Database

Information card for entry 1550828

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Coordinates	1550828.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Stepanovite, hexagonal polzmorph
Chemical name	sodium magnesium iron(III) oxalate nonahydrate
Formula	C6 H18 Fe Mg Na O21
Calculated formula	C6 H18 Fe Mg Na O21
SMILES	C1(=O)C(=O)O[Fe]23(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].O.O.O
Title of publication	Functionality in Metal-Organic Framework Minerals: Proton Conductivity, Stability and Potential for Polymorphism
Authors of publication	Huskic, Igor; Novendra, Novendra; Lim, Dae-Woon; Topić, Filip; Titi, Hatem M.; Pekov, I. V.; Krivovichev, S.; Navrotsky, Alexandra; Kitagawa, Hiroshi; Friščić, Tomislav
Journal of publication	Chemical Science
Year of publication	2019
a	16.9954 ± 0.0012 Å
b	16.9954 ± 0.0012 Å
c	12.3838 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	3097.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	297 K
Ambient diffracton pressure	101325 kPa
Number of distinct elements	6
Space group number	158
Hermann-Mauguin space group symbol	P 3 c 1
Hall space group symbol	P 3 -2"c
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214453 (current)	2019-04-03	cif/ Adding structures of 1550827, 1550828, 1550829, 1550830, 1550831 via cif-deposit CGI script.	1550828.cif